6-tert-butyl-5H-1,3-diazepine

C9H14N2 — CID 142225828

IUPAC6-tert-butyl-5H-1,3-diazepine
SMILESCC(C)(C)C1=CN=CN=CC1
InChIInChI=1S/C9H14N2/c1-9(2,3)8-4-5-10-7-11-6-8/h5-7H,4H2,1-3H3
InChIKeyRIQOOPDNLJSYQB-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.42
Rot. Bonds

About 6-tert-butyl-5H-1,3-diazepine

6-tert-butyl-5H-1,3-diazepine (PubChem CID 142225828) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 6-tert-butyl-5H-1,3-diazepine.

Molecular Properties

Compound Name6-tert-butyl-5H-1,3-diazepine
PubChem CID142225828
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name6-tert-butyl-5H-1,3-diazepine
SMILESCC(C)(C)C1=CN=CN=CC1
InChIInChI=1S/C9H14N2/c1-9(2,3)8-4-5-10-7-11-6-8/h5-7H,4H2,1-3H3
InChIKeyRIQOOPDNLJSYQB-UHFFFAOYSA-N
XLogP2.42
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5H-1,3-diazepine?
The IUPAC name of 6-tert-butyl-5H-1,3-diazepine (CID 142225828) is 6-tert-butyl-5H-1,3-diazepine.
What is the SMILES notation for 6-tert-butyl-5H-1,3-diazepine?
The canonical SMILES for 6-tert-butyl-5H-1,3-diazepine is CC(C)(C)C1=CN=CN=CC1.
What is the InChIKey of 6-tert-butyl-5H-1,3-diazepine?
The InChIKey is RIQOOPDNLJSYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-9(2,3)8-4-5-10-7-11-6-8/h5-7H,4H2,1-3H3.
What are the key properties of 6-tert-butyl-5H-1,3-diazepine?
6-tert-butyl-5H-1,3-diazepine has a molecular weight of 150.22 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5H-1,3-diazepine is sourced from PubChem (CID 142225828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).